System for the determination of selective absorbent molecules through predictive correlations

Abstract

A method for determining absorbent molecules that are effective for the property of acid gas removal from feedstreams comprising a) determining a set of known molecules that are effective for acid gas removal, b) defining descriptive parameters (descriptors) that correlate with the structure of molecules with known acid gas removal, c) assigning a value to each descriptor for each of the known molecules and developing a quantitative structure and property relationship (QSPR), and d) generating molecular structures that will be effective for acid gas removal from the structure and property relationship.

1 . A method for determining absorbent molecules that are effective for the property of acid gas removal from feedstreams comprising
 a) determining a set of known molecules that are effective for acid gas removal,   b) defining descriptive parameters (descriptors) that correlate with the structure of molecules with known acid gas removal,   c) assigning a value to each descriptor for each of the known molecules and developing a quantitative structure and property relationship (QSPR), and   d) generating molecular structures that will be effective for acid gas removal from the structure and property relationship.   
     
     
         2 . The method of  claim 1  wherein the acid gas is H 2 S. 
     
     
         3 . The method of  claim 2  wherein determining a set of molecules that are effective for acid removal is by selectivity. 
     
     
         4 . The method of  claim 2  wherein determining a set of molecules that are effective for acid removal is by loading. 
     
     
         5 . The method of  claim 2  wherein determining a set of molecules that are effective for acid removal is by capacity. 
     
     
         6 . The method of  claim 2  wherein determining a set of molecules that are effective for acid removal is by 
       
         
           
             
               P 
               = 
               
                 
                   S 
                   · 
                   
                     
                       ( 
                       
                         L 
                         W 
                       
                       ) 
                     
                     X 
                   
                 
                 
                   
                     ( 
                     VP 
                     ) 
                   
                   Y 
                 
               
             
           
         
       
       where S is selectivity, L W  is acqueous solubility of the molecule, VP is vapor pressure of the molecule and X and Y are exponent values that may take values 0.5, 1, 2. 
     
     
         7 . The method of  claim 1  wherein said step of generating molecular structures is by the whole molecule approach. 
     
     
         8 . The method of  claim 1  wherein said step of generating molecular structures is by the molecular fragment approach.